About N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide
N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide (PubChem CID 139329091) has the molecular formula C47H55N4O2P
and a molecular weight of 738.96 g/mol. Its IUPAC name is N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide.
Molecular Properties
| Compound Name | N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide |
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| PubChem CID | 139329091 |
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| Molecular Formula | C47H55N4O2P |
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| Molecular Weight | 738.96 g/mol |
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| Exact Mass | 738.41 |
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| IUPAC Name | N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide |
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| SMILES | CCCCP(CCCC)(CCCC)=C(C#N)C(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)N(C=O)Cc1ccccc1 |
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| InChI | InChI=1S/C47H55N4O2P/c1-4-7-30-54(31-8-5-2,32-9-6-3)45(34-48)46(53)44(50(38-52)35-39-22-14-10-15-23-39)33-43-36-51(37-49-43)47(40-24-16-11-17-25-40,41-26-18-12-19-27-41)42-28-20-13-21-29-42/h10-29,36-38,44H,4-9,30-33,35H2,1-3H3 |
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| InChIKey | MRUMAGHAODKUBW-UHFFFAOYSA-N |
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| XLogP | 9.98 |
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| TPSA | 78.99 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 738.96 |
| LogP ≤ 5 | 9.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide?
The IUPAC name of N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide (CID 139329091) is N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide.
What is the SMILES notation for N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide?
The canonical SMILES for N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide is CCCCP(CCCC)(CCCC)=C(C#N)C(=O)C(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)N(C=O)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide?
The InChIKey is MRUMAGHAODKUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55N4O2P/c1-4-7-30-54(31-8-5-2,32-9-6-3)45(34-48)46(53)44(50(38-52)35-39-22-14-10-15-23-39)33-43-36-51(37-49-43)47(40-24-16-11-17-25-40,41-26-18-12-19-27-41)42-28-20-13-21-29-42/h10-29,36-38,44H,4-9,30-33,35H2,1-3H3.
What are the key properties of N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide?
N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide has a molecular weight of 738.96 g/mol, XLogP of 9.98, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[4-cyano-3-oxo-4-(tributyl-λ5-phosphanylidene)-1-(1-tritylimidazol-4-yl)butan-2-yl]formamide is sourced from PubChem (CID 139329091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).